2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;formic acid

C36H35FN4O5 — CID 167628151

IUPAC2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;formic acid
SMILESCOc1cccc2[nH]c(C(c3cc(F)ccc3O)N3Cc4ccc(-c5ccc(C6CCN(C)CC6)cc5)cc4C3=O)nc12.O=CO
InChIInChI=1S/C35H33FN4O3.CH2O2/c1-39-16-14-23(15-17-39)21-6-8-22(9-7-21)24-10-11-25-20-40(35(42)27(25)18-24)33(28-19-26(36)12-13-30(28)41)34-37-29-4-3-5-31(43-2)32(29)38-34;2-1-3/h3-13,18-19,23,33,41H,14-17,20H2,1-2H3,(H,37,38);1H,(H,2,3)
InChIKeyNKEYWDUXRYMGRR-UHFFFAOYSA-N
MW622.70 g/mol
LogP6.34
Rot. Bonds6

About 2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;formic acid

2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;formic acid (PubChem CID 167628151) has the molecular formula C36H35FN4O5 and a molecular weight of 622.70 g/mol. Its IUPAC name is 2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;formic acid.

Molecular Properties

Compound Name2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;formic acid
PubChem CID167628151
Molecular FormulaC36H35FN4O5
Molecular Weight622.70 g/mol
Exact Mass622.26
IUPAC Name2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;formic acid
SMILESCOc1cccc2[nH]c(C(c3cc(F)ccc3O)N3Cc4ccc(-c5ccc(C6CCN(C)CC6)cc5)cc4C3=O)nc12.O=CO
InChIInChI=1S/C35H33FN4O3.CH2O2/c1-39-16-14-23(15-17-39)21-6-8-22(9-7-21)24-10-11-25-20-40(35(42)27(25)18-24)33(28-19-26(36)12-13-30(28)41)34-37-29-4-3-5-31(43-2)32(29)38-34;2-1-3/h3-13,18-19,23,33,41H,14-17,20H2,1-2H3,(H,37,38);1H,(H,2,3)
InChIKeyNKEYWDUXRYMGRR-UHFFFAOYSA-N
XLogP6.34
TPSA118.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.70
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;formic acid?
The IUPAC name of 2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;formic acid (CID 167628151) is 2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;formic acid.
What is the SMILES notation for 2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;formic acid?
The canonical SMILES for 2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;formic acid is COc1cccc2[nH]c(C(c3cc(F)ccc3O)N3Cc4ccc(-c5ccc(C6CCN(C)CC6)cc5)cc4C3=O)nc12.O=CO.
What is the InChIKey of 2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;formic acid?
The InChIKey is NKEYWDUXRYMGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN4O3.CH2O2/c1-39-16-14-23(15-17-39)21-6-8-22(9-7-21)24-10-11-25-20-40(35(42)27(25)18-24)33(28-19-26(36)12-13-30(28)41)34-37-29-4-3-5-31(43-2)32(29)38-34;2-1-3/h3-13,18-19,23,33,41H,14-17,20H2,1-2H3,(H,37,38);1H,(H,2,3).
What are the key properties of 2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;formic acid?
2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;formic acid has a molecular weight of 622.70 g/mol, XLogP of 6.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;formic acid is sourced from PubChem (CID 167628151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).